Task 38602349

Name BACE_A33_A30_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND1074_1
Workunit 31556764
Created 10 Apr 2026, 0:33:44 UTC
Sent 10 Apr 2026, 0:33:45 UTC
Report deadline 15 Apr 2026, 0:33:45 UTC
Received 10 Apr 2026, 12:31:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 5 hours 37 min 4 sec
CPU time 5 hours 33 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.07 MB
Peak swap size 12.85 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:27:42 (11468): wrapper (7.9.26016): starting
01:27:42 (11468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A30_0.pdb
QB_A33_A30_0.xml
QB_A33_A30.inpcrd
QB_A33_A30_input.yaml
QB_A33_A30.pdb
QB_A33_A30.prmtop
QB_A33_A30_sys.xml
run.bat
run.sh
01:27:43 (11468): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:27:43 (11468): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:04:05 (11468): C:/Windows/system32/cmd.exe exited; CPU time 20016.531250
07:04:05 (11468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 249684431 bytes.
Dumping objects ->
{3835564} normal block at 0x0000024F0B6E19A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000024F0B6E1BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000024F0B6E1A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000024F0B6E1B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000024F0B6E1E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000024F0B7D6340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000024F09AEB6A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835475} normal block at 0x0000024F09AFD600, 8 bytes long.
 Data: <  &#251;	O   > 00 00 FB 09 4F 02 00 00 
{3834699} normal block at 0x0000024F09AEB570, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000024F09AFCCA0, 8 bytes long.
 Data: <&#240;*&#131; O   > F0 2A 83 0B 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024F09AF0A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024F09AF1680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000024F09B044F0, 16 bytes long.
 Data: <&#216;[&#176;	O           > D8 5B B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024F09B049F0, 16 bytes long.
 Data: <&#176;[&#176;	O           > B0 5B B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F09B00870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000024F09B04F90, 16 bytes long.
 Data: < [&#176;	O           > 88 5B B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F09B04EF0, 16 bytes long.
 Data: <`[&#176;	O           > 60 5B B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F09B049A0, 16 bytes long.
 Data: <8[&#176;	O           > 38 5B B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024F09B053F0, 16 bytes long.
 Data: < [&#176;	O           > 10 5B B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F09AF0000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000024F09B04F40, 16 bytes long.
 Data: <  &#176;	O           > 98 00 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024F09B00D50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000024F09B04B80, 16 bytes long.
 Data: <p &#176;	O           > 70 00 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024F09B04540, 16 bytes long.
 Data: <H &#176;	O           > 48 00 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024F09B04A90, 16 bytes long.
 Data: <  &#176;	O           > 20 00 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024F09B05300, 16 bytes long.
 Data: <&#248;&#255;&#175;	O           > F8 FF AF 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024F09B052B0, 16 bytes long.
 Data: <&#208;&#255;&#175;	O           > D0 FF AF 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F09B04E50, 16 bytes long.
 Data: <&#168;&#255;&#175;	O           > A8 FF AF 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F09B01050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000024F09B04950, 16 bytes long.
 Data: < &#255;&#175;	O           > 80 FF AF 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024F09AFFF80, 320 bytes long.
 Data: <PI&#176;	O   P &#176;	O   > 50 49 B0 09 4F 02 00 00 50 10 B0 09 4F 02 00 00 
{271} normal block at 0x0000024F09B045E0, 16 bytes long.
 Data: <&#240;Z&#176;	O           > F0 5A B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024F09B04770, 16 bytes long.
 Data: <&#200;Z&#176;	O           > C8 5A B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F09B00E10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000024F09B04EA0, 16 bytes long.
 Data: <&#160;Z&#176;	O           > A0 5A B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F09B00690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000024F09B05350, 16 bytes long.
 Data: <&#232;Y&#176;	O           > E8 59 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024F09B05170, 16 bytes long.
 Data: <&#192;Y&#176;	O           > C0 59 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F09B05260, 16 bytes long.
 Data: < Y&#176;	O           > 98 59 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024F09B04590, 16 bytes long.
 Data: <pY&#176;	O           > 70 59 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024F09B050D0, 16 bytes long.
 Data: <HY&#176;	O           > 48 59 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024F09B04720, 16 bytes long.
 Data: < Y&#176;	O           > 20 59 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024F09B053A0, 16 bytes long.
 Data: <p &#175;	O           > 70 00 AF 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024F09AF0070, 40 bytes long.
 Data: <&#160;S&#176;	O   @c} O   > A0 53 B0 09 4F 02 00 00 40 63 7D 0B 4F 02 00 00 
{257} normal block at 0x0000024F09B048B0, 16 bytes long.
 Data: < Y&#176;	O           > 00 59 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024F09B04BD0, 16 bytes long.
 Data: <&#216;X&#176;	O           > D8 58 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024F09B00B10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000024F09B04D10, 16 bytes long.
 Data: <&#176;X&#176;	O           > B0 58 B0 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024F09B058B0, 992 bytes long.
 Data: < M&#176;	O     &#176;	O   > 10 4D B0 09 4F 02 00 00 10 0B B0 09 4F 02 00 00 
{89} normal block at 0x0000024F09B005D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000024F09AFD830, 16 bytes long.
 Data: <&#176;&#207;&#174;	O           > B0 CF AE 09 4F 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000024F09AECFB0, 40 bytes long.
 Data: <0&#216;&#175;	O   &#208; &#176;	O   > 30 D8 AF 09 4F 02 00 00 D0 05 B0 09 4F 02 00 00 
{66} normal block at 0x0000024F09AFCE30, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024F09AFD420, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024F09AFD7E0, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024F09AFDA60, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024F09AFD560, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024F09AFD060, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024F09AFCDE0, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024F09AFD150, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024F09AFCF20, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024F09AFCD40, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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